5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-ol

• ChemBase编号: 12066
• 分子式: C13H11F17O
• 平均质量: 506.1986944
• 单一同位素质量: 506.05384471
• SMILES: C(C(C(C(C(C(C(C(CCC(O)(C)C)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)(F)F
• Canonical SMILES: CC(CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(O)C
• InChI: InChI=1S/C13H11F17O/c1-5(2,31)3-4-6(14,15)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h31H,3-4H2,1-2H3
• InChIKey: VDLOMMAXELCHDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-ol
• IUPAC传统名: 5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-2-methyldodecan-2-ol
• 别名: 4-(Perfluorooctyl)-2-methyl-2-butanol; 4-(Perfluorooctyl)-2-methyl-2-butanol 98%

登记号

• CAS号: 141183-94-0
• MDL号: MFCD03788339
• PubChem SID: 160975373
• PubChem CID: 2782401

理论计算性质

• Acid pKa: 15.385577
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 6.3867908
• LogD (pH = 7.4): 6.3867908
• Log P: 6.3867908
• 摩尔折射率: 65.0648 cm^3
• 极化性: 24.796474 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 50-51°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: 98%